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Volumn 100, Issue 15, 1996, Pages 6284-6287

Basis set and correlation effects on computed lithium ion affinities1

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CALCULATIONS; LITHIUM; MOLECULAR DYNAMICS; PHYSICAL CHEMISTRY;

EID: 0030123641     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9528424     Document Type: Article
Times cited : (37)

References (36)
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    • (1985) J. Compul. Chem. , vol.6 , pp. 296
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    • J. Comput. Chem. 1986, 7, 259;
    • (1986) J. Comput. Chem. , vol.7 , pp. 259
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    • 0000821127 scopus 로고
    • J. Chem. Phys. 1987, 86, 2110;
    • (1987) J. Chem. Phys. , vol.86 , pp. 2110
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    • 33751061180 scopus 로고
    • J. Comput. Chem. 1987, 8, 810;
    • (1987) J. Comput. Chem. , vol.8 , pp. 810
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    • 0003981385 scopus 로고
    • Greenberg, A., Liebman, J. F., Eds.; Springer-Verlag Publishing Company, Inc.: Deerfield Beach, FL
    • Del Bene, J. E. In Molecular Structure and Energetics; Greenberg, A., Liebman, J. F., Eds.; Springer-Verlag Publishing Company, Inc.: Deerfield Beach, FL, 1986; Vol. I, pp 319-349.
    • (1986) Molecular Structure and Energetics , vol.1 , pp. 319-349
    • Del Bene, J.E.1
  • 32
    • 36449002017 scopus 로고
    • ACES2 is a new program package from the Quantum Theory Project of the University of Florida. The SCF, integral transformation, and correlation energy codes in this package were written by J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett. [See, e.g.: Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. J. Client. Phys. 1991, 94, 4334.] The package also includes the VMOL integral program written by P. R. Taylor and J. Almlof.
    • (1991) J. Client. Phys. , vol.94 , pp. 4334
    • Stanton, J.F.1    Gauss, J.2    Watts, J.D.3    Bartlett, R.J.4
  • 33
    • 33751026673 scopus 로고    scopus 로고
    • note
    • The Li+ affinity of F~ computed with the full aug'-cc-pV5Z basis set on F and cc-pVQZ on Li is 180.5 kcal/mol. The counterpoise corrected value is 180.4 kcal/mol.
  • 34
    • 33751040027 scopus 로고    scopus 로고
    • note
    • The calculation of Li+ affinities at MP4/aug'-cc-pVQZ is expensive computationally. For NHs, HCN, PHa, and the T-structure of LiCN only MP2 affinities were obtained at aug'-cc-pVQZ. These are given in parentheses in Table 1. Variations in Li+ affinities in going from aug'-ccpVDZ to aug'-cc-pVTZ to aug'-cc-pVQZ are similar at MP2 and MP4.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.